(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate

C14H10ClF2NO2 — CID 103993256

IUPAC(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate
SMILESNc1ccc(C(=O)OCc2c(F)cccc2F)cc1Cl
InChIInChI=1S/C14H10ClF2NO2/c15-10-6-8(4-5-13(10)18)14(19)20-7-9-11(16)2-1-3-12(9)17/h1-6H,7,18H2
InChIKeyWHBLMZGYHNXERJ-UHFFFAOYSA-N
MW297.69 g/mol
LogP3.56
Rot. Bonds3

About (2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate

(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate (PubChem CID 103993256) has the molecular formula C14H10ClF2NO2 and a molecular weight of 297.69 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate
PubChem CID103993256
Molecular FormulaC14H10ClF2NO2
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate
SMILESNc1ccc(C(=O)OCc2c(F)cccc2F)cc1Cl
InChIInChI=1S/C14H10ClF2NO2/c15-10-6-8(4-5-13(10)18)14(19)20-7-9-11(16)2-1-3-12(9)17/h1-6H,7,18H2
InChIKeyWHBLMZGYHNXERJ-UHFFFAOYSA-N
XLogP3.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665527
(4-chlorophenyl)methyl 4-amino-3-chlorobenzoate
CID 64687569
(2,6-difluorophenyl)methyl 3,5-diaminobenzoate
CID 114932965
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-chlorobenzoate
CID 104794399
(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 115984089
(5-fluoro-2-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 105374664
(2-chloro-6-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 63661844
(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665539
(2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate
CID 103993259
(2-chlorophenyl)methyl 3-amino-4-fluorobenzoate
CID 61277657
(2-chloro-6-fluorophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359071
4-amino-3-[(2-chloro-6-fluorophenyl)methoxy]benzoic acid
CID 61496257

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate?
The IUPAC name of (2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate (CID 103993256) is (2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate.
What is the SMILES notation for (2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate?
The canonical SMILES for (2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate is Nc1ccc(C(=O)OCc2c(F)cccc2F)cc1Cl.
What is the InChIKey of (2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate?
The InChIKey is WHBLMZGYHNXERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO2/c15-10-6-8(4-5-13(10)18)14(19)20-7-9-11(16)2-1-3-12(9)17/h1-6H,7,18H2.
What are the key properties of (2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate?
(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate has a molecular weight of 297.69 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate is sourced from PubChem (CID 103993256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).